data_IMT
# 
_chem_comp.id                                    IMT 
_chem_comp.name                                  "4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        141.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M18 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
IMT N   N   N 0 1 N N N 43.319 5.398 91.282 2.747  0.311  -0.931 N   IMT 1  
IMT CA  CA  C 0 1 Y N N 42.334 6.316 91.579 1.950  -0.774 -0.826 CA  IMT 2  
IMT NB1 NB1 N 0 1 Y N N 41.395 6.898 90.699 2.354  -2.037 -1.181 NB1 IMT 3  
IMT CB  CB  C 0 1 Y N N 42.100 6.870 92.842 0.655  -0.778 -0.364 CB  IMT 4  
IMT CG1 CG1 C 0 1 Y N N 40.605 7.797 91.415 1.313  -2.802 -0.937 CG1 IMT 5  
IMT NG2 NG2 N 0 1 Y N N 41.037 7.788 92.768 0.260  -2.084 -0.442 NG2 IMT 6  
IMT CD  CD  C 0 1 N N N 40.554 8.541 93.949 -1.036 -2.598 -0.068 CD  IMT 7  
IMT C   C   C 0 1 N N N 39.494 8.668 90.991 1.332  -4.209 -1.180 C   IMT 8  
IMT O   O   O 0 1 N N N 38.982 9.313 91.905 0.392  -5.010 -0.977 O   IMT 9  
IMT OXT OXT O 0 1 N N N ?      ?     ?      2.524  -4.661 -1.684 OXT IMT 10 
IMT HN2 HN2 H 0 1 N N N 43.997 4.977 91.917 3.529  0.481  -0.282 HN2 IMT 11 
IMT H   H   H 0 1 N N N 43.866 5.813 90.528 2.556  1.068  -1.604 H   IMT 12 
IMT HB  HB  H 0 1 N N N 42.666 6.621 93.755 0.002  0.004  -0.001 HB  IMT 13 
IMT HD1 1HD H 0 1 N N N 39.711 9.268 93.890 -0.919 -3.174 0.854  HD1 IMT 14 
IMT HD2 2HD H 0 1 N N N 40.304 7.799 94.742 -1.727 -1.765 0.087  HD2 IMT 15 
IMT HD3 3HD H 0 1 N N N 41.428 9.073 94.390 -1.418 -3.235 -0.872 HD3 IMT 16 
IMT HXT HXT H 0 1 N N N -0.716 0.561 -0.273 2.547  -5.627 -1.855 HXT IMT 17 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
IMT N   CA  SING N N 1  
IMT N   HN2 SING N N 2  
IMT N   H   SING N N 3  
IMT CA  NB1 SING Y N 4  
IMT CA  CB  DOUB Y N 5  
IMT NB1 CG1 DOUB Y N 6  
IMT CB  NG2 SING Y N 7  
IMT CB  HB  SING N N 8  
IMT CG1 NG2 SING Y N 9  
IMT CG1 C   SING N N 10 
IMT NG2 CD  SING N N 11 
IMT CD  HD1 SING N N 12 
IMT CD  HD2 SING N N 13 
IMT CD  HD3 SING N N 14 
IMT C   O   DOUB N N 15 
IMT C   OXT SING N N 16 
IMT OXT HXT SING N N 17 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
IMT SMILES           ACDLabs              10.04 O=C(O)c1nc(N)cn1C                                                   
IMT InChI            InChI                1.02b InChI=1/C5H7N3O2/c1-8-2-3(6)7-4(8)5(9)10/h2H,6H2,1H3,(H,9,10)/f/h9H 
IMT InChIKey         InChI                1.02b PPQDQYBXCYQCNH-BGGKNDAXCE                                           
IMT SMILES_CANONICAL CACTVS               3.341 Cn1cc(N)nc1C(O)=O                                                   
IMT SMILES           CACTVS               3.341 Cn1cc(N)nc1C(O)=O                                                   
IMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cc(nc1C(=O)O)N                                                   
IMT SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cc(nc1C(=O)O)N                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
IMT "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-1-methyl-1H-imidazole-2-carboxylic acid" 
IMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-1-methyl-imidazole-2-carboxylic acid"    
# 
